CCCBDB calculation results Page

using model chemistry: wB97X-D/SDD

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at wB97X-D/SDD

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/SDD
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-194.269187
Energy at 298.15K
HF Energy	-194.269187
Nuclear repulsion energy	131.678817

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3792	3792	6.27	125.78	0.30	0.47
2	A	3183	3183	41.00	27.09	0.74	0.85
3	A	3157	3157	87.02	40.68	0.55	0.71
4	A	3135	3135	17.63	78.28	0.74	0.85
5	A	3093	3093	98.92	96.53	0.22	0.36
6	A	3076	3076	22.76	155.27	0.15	0.26
7	A	3061	3061	43.33	85.57	0.03	0.06
8	A	3033	3033	77.24	100.23	0.11	0.20
9	A	1549	1549	5.93	3.63	0.74	0.85
10	A	1547	1547	12.02	9.63	0.75	0.86
11	A	1531	1531	12.57	18.04	0.75	0.86
12	A	1519	1519	7.13	12.06	0.74	0.85
13	A	1470	1470	4.58	2.31	0.17	0.29
14	A	1448	1448	11.47	0.68	0.49	0.66
15	A	1417	1417	2.25	1.48	0.64	0.78
16	A	1338	1338	11.85	20.52	0.71	0.83
17	A	1286	1286	1.02	9.09	0.72	0.84
18	A	1255	1255	34.53	8.55	0.75	0.86
19	A	1174	1174	5.83	2.92	0.40	0.57
20	A	1141	1141	3.49	4.18	0.55	0.71
21	A	1099	1099	42.61	6.32	0.59	0.74
22	A	991	991	73.05	4.86	0.62	0.77
23	A	954	954	6.99	1.87	0.73	0.84
24	A	889	889	2.13	14.64	0.15	0.26
25	A	798	798	1.72	1.42	0.41	0.58
26	A	480	480	10.98	0.25	0.64	0.78
27	A	332	332	11.91	0.56	0.52	0.68
28	A	259	259	176.28	6.77	0.74	0.85
29	A	218	218	5.26	0.09	0.69	0.82
30	A	137	137	9.97	0.18	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 24179.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24179.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/SDD

A	B	C
0.46879	0.16936	0.14286

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.539	-0.527	0.133
C2	-0.641	0.642	-0.303
C3	0.758	0.566	0.305
O4	1.394	-0.636	-0.216
H5	-2.524	-0.464	-0.342
H6	-1.687	-0.521	1.221
H7	-1.079	-1.479	-0.143
H8	-0.542	0.650	-1.395
H9	-1.094	1.598	-0.009
H10	0.689	0.520	1.403
H11	1.340	1.456	0.025
H12	2.283	-0.757	0.160

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5375	2.5494	2.9557	1.0953	1.0971	1.0933	2.1715	2.1754	2.7694	3.4976	3.8290
C2	1.5375		1.5272	2.4047	2.1841	2.1838	2.1721	1.0960	1.0977	2.1664	2.1668	3.2745
C3	2.5494	1.5272		1.4565	3.4998	2.8277	2.7850	2.1409	2.1431	1.1010	1.0997	2.0243
O4	2.9557	2.4047	1.4565		3.9236	3.4008	2.6133	2.6056	3.3502	2.1104	2.1071	0.9728
H5	1.0953	2.1841	3.4998	3.9236		1.7735	1.7775	2.5060	2.5308	3.7857	4.3303	4.8419
H6	1.0971	2.1838	2.8277	3.4008	1.7735		1.7737	3.0859	2.5206	2.5997	3.8077	4.1154
H7	1.0933	2.1721	2.7850	2.6133	1.7775	1.7737		2.5278	3.0800	3.0836	3.8073	3.4516
H8	2.1715	1.0960	2.1409	2.6056	2.5060	3.0859	2.5278		1.7674	3.0587	2.4913	3.5177
H9	2.1754	1.0977	2.1431	3.3502	2.5308	2.5206	3.0800	1.7674		2.5166	2.4385	4.1205
H10	2.7694	2.1664	1.1010	2.1104	3.7857	2.5997	3.0836	3.0587	2.5166		1.7882	2.3909
H11	3.4976	2.1668	1.0997	2.1071	4.3303	3.8077	3.8073	2.4913	2.4385	1.7882		2.4096
H12	3.8290	3.2745	2.0243	0.9728	4.8419	4.1154	3.4516	3.5177	4.1205	2.3909	2.4096

picture of 1-Propanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.581	C1	C2	H8	109.959
C1	C2	H9	110.159	C2	C1	H5	110.991
C2	C1	H6	110.861	C2	C1	H7	110.156
C2	C3	O4	107.384	C2	C3	H10	109.975
C2	C3	H11	110.084	C3	C2	H8	108.281
C3	C2	H9	108.345	C3	O4	H12	111.315
O4	C3	H10	110.443	O4	C3	H11	110.258
H5	C1	H6	107.983	H5	C1	H7	108.615
H6	C1	H7	108.143	H8	C2	H9	107.354
H10	C3	H11	108.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.629
2	C	-0.322
3	C	-0.239
4	O	-0.522
5	H	0.199
6	H	0.182
7	H	0.236
8	H	0.205
9	H	0.175
10	H	0.171
11	H	0.184
12	H	0.361

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.841	1.250	1.273	1.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.821	-0.033	2.348
y	-0.033	-26.684	-0.721
z	2.348	-0.721	-26.412

Traceless
	x	y	z
x	4.727	-0.033	2.348
y	-0.033	-2.567	-0.721
z	2.348	-0.721	-2.159

Polar
3z²-r²	-4.319
x²-y²	4.862
xy	-0.033
xz	2.348
yz	-0.721

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.760	-0.104	0.136
y	-0.104	5.106	0.070
z	0.136	0.070	4.755

<r²> (average value of r²) Å²

<r²>	95.684
(<r²>)^1/2	9.782

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OH (1-Propanol)

using model chemistry: wB97X-D/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇OH (1-Propanol)